3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole

C20H26N4OS — CID 92589648

IUPAC3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
SMILESCCn1ncc(CN2CCCCC[C@@H]2c2cc(-c3cccs3)on2)c1C
InChIInChI=1S/C20H26N4OS/c1-3-24-15(2)16(13-21-24)14-23-10-6-4-5-8-18(23)17-12-19(25-22-17)20-9-7-11-26-20/h7,9,11-13,18H,3-6,8,10,14H2,1-2H3/t18-/m1/s1
InChIKeyLAOZVECXVOAFLI-GOSISDBHSA-N
MW370.52 g/mol
LogP5.05
Rot. Bonds5

About 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole

3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 92589648) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID92589648
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
SMILESCCn1ncc(CN2CCCCC[C@@H]2c2cc(-c3cccs3)on2)c1C
InChIInChI=1S/C20H26N4OS/c1-3-24-15(2)16(13-21-24)14-23-10-6-4-5-8-18(23)17-12-19(25-22-17)20-9-7-11-26-20/h7,9,11-13,18H,3-6,8,10,14H2,1-2H3/t18-/m1/s1
InChIKeyLAOZVECXVOAFLI-GOSISDBHSA-N
XLogP5.05
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 46954263
3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 110219903
2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 110219909
4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine
CID 110262687
3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 86953434
5-methyl-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 35250688
2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
CID 110219831
(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199417
5-ethyl-3-methyl-4-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 92503026
[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]methanol
CID 60684977
5-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51924350
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64564317

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole (CID 92589648) is 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole is CCn1ncc(CN2CCCCC[C@@H]2c2cc(-c3cccs3)on2)c1C.
What is the InChIKey of 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is LAOZVECXVOAFLI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-3-24-15(2)16(13-21-24)14-23-10-6-4-5-8-18(23)17-12-19(25-22-17)20-9-7-11-26-20/h7,9,11-13,18H,3-6,8,10,14H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 370.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 92589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).